4-(2-Chloroacetyl)phenyl benzoate
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C15H11ClO3
Molecular Weight: 274.699
InChI= 1/C15H11ClO3/c16-10-14(17)11-6-8-13(9-7-11)19-15(18)12-4-2-1-3-5-
12/h1-9H,10H2
IUPAC Name:  4-(2-Chloroacetyl)phenyl benzoate
Spectrometer: Bruker 300 MHz
Solvent: CDCl3
Sample Concentration: 49.9 mg
Provided by:  Prof. Charles G. Fry, University of Wisconsin - Madison, Fall 2002.

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384166024.096-1224.9551 m
carbon3276819220833.334-2113.21914 m 38 s
DEPT-1353276819220833.334-2113.21911 m 26 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.967598 ( 6927853)    2: 0.967245 ( 6989733)    3: 0.965006 ( 9184970)
    4: 0.964835 (10564291)    5: 0.963305 (     U18)    6: 0.963208 (10016206)
    7: 0.960537 (11807907)    8: 0.959723 ( 3660437)    9: 0.958883 (10540319)
   10: 0.958831 (10468612)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.926993 (     U18)    2: 0.914829 ( 4744332)    3: 0.911822 ( 4333136)
    4: 0.911426 (11335735)    5: 0.911291 ( 4744333)    6: 0.910709 ( 3756127)
    7: 0.908657 (  822153)    8: 0.908585 ( 2306461)    9: 0.907043 (10243383)
   10: 0.903797 ( 3016780)
			

DEPT-135 Spectrum:

DEPT-135 Spectrum

Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (DEPT-135) Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.954332 (     U18)    2: 0.952066 (10745136)    3: 0.950858 (  486461)
    4: 0.947551 ( 2971771)    5: 0.947145 ( 1319438)    6: 0.944076 ( 4172136)
    7: 0.943157 ( 3851876)    8: 0.942874 ( 5224042)    9: 0.942749 ( 1303227)
   10: 0.942312 (  234510)
			

Comments:

FindIt identifies the correct structure at place one for carbon and proton or proton and DEPT information.


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